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Effects of rare-earth on the cohesion of Ni Sigma 5 (012) grain boundary from first-principles calculations
Liu, WG; Han, H; Ren, CL; Yin, HQ; Zou, Y; Huai, P; Xu, HJ
2015
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
Volume96Pages:374—378
Subtype期刊文献
AbstractA first-principles calculation is performed to investigate the effect of segregated rare-earth (RE) on a Sigma 5 (012) nickel grain boundary (GB). Energetic studies show that the GB substitutional site is the preferred segregation site for all the REs. According to the Rice-Wang model, the strengthening/embrittling energy is calculated to find that all the REs can impair the GB cohesion. Furthermore, the strengthening/embrittling energy is decomposed into the mechanical and chemical components. The radius and charge of the RE in GB, along with the charge density distribution, are analyzed to uncover the physical origins of these two components and their change tendencies. Our work presents a fundamental understanding of the effects of all the REs on the Ni GB cohesion systematically for the first time. (C) 2014 Elsevier B. V. All rights reserved.
KeywordAlloys Embrittlement Segregation Additions Exchange Impurity Elements
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/24446
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
GB/T 7714
Liu, WG,Han, H,Ren, CL,et al. Effects of rare-earth on the cohesion of Ni Sigma 5 (012) grain boundary from first-principles calculations[J]. COMPUTATIONAL MATERIALS SCIENCE,2015,96:374—378.
APA Liu, WG.,Han, H.,Ren, CL.,Yin, HQ.,Zou, Y.,...&Xu, HJ.(2015).Effects of rare-earth on the cohesion of Ni Sigma 5 (012) grain boundary from first-principles calculations.COMPUTATIONAL MATERIALS SCIENCE,96,374—378.
MLA Liu, WG,et al."Effects of rare-earth on the cohesion of Ni Sigma 5 (012) grain boundary from first-principles calculations".COMPUTATIONAL MATERIALS SCIENCE 96(2015):374—378.
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